logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04951603

 MMsINC code: MMs00813900
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(CC)c1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1cccnc1)=CCCC2=O
InChI:   InChI=1/C24H25N3O3/c1-3-30-18-11-9-16(10-12-18)22-21(24(29)27-17-6-5-13-25-14-17)15(2)26-19-7-4-8-20(28)23(19)22/h5-7,9-14,21-23H,3-4,8H2,1-2H3,(H,27,29)/t21-,22-,23-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=150.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -3.32103  SlogP: 4.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183013  Sterimol/B1: 2.28349  Sterimol/B2: 3.24716  Sterimol/B3: 5.48967
  Sterimol/B4: 10.7154  Sterimol/L: 14.5353 
 
 Surface and Volume Properties
  Accessible surface: 650.406  Positive charged surface: 463.092  Negative charged surface: 187.314  Volume: 386.375
  Hydrophobic surface: 538.962  Hydrophilic surface: 111.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00813901
CHEMBRIDGE-ZINC04951603